In the framework of multitarget inhibitor study, we report an in silico analysis 1,2-dibenzoylhydrazine (DBH) with respect to three essential receptors such as ecdysone receptor (EcR), urease, and HIV-integrase. Starting from a crystallographic structural study accidentally harvested crystals this compound, performed docking studies evaluate inhibitory capacity DBH toward selected targets. A crystal morphology prediction was then performed. The results our molecular modeling calculations...

Abstract A combination of experimental (XRPD) and computational (MD‐simulation) techniques was used for a detailed study the structural, dynamic hydration properties ZnAl layered double hydroxides (LDHs) formula [Zn 0.65 Al 0.35 (OH) 2 ]Cl · y H O ( I ) ](CO 3 0.175 II ), with = 0.69, respectively. Our approach based on direct comparison made, firsttime, between observed XRPD diffraction pattern MD‐simulated each model that considered. The curve is affected (reflection angles line shapes) by...

Uranium complexes of bis(p-tert-butyl-salicylidene)-1,2-diphenylethylenediamine (1) and bis(salicylidene)-1,2-diphenylethylenediamine (2) have been synthesized investigated by X-ray single crystal diffraction MD calculations in Periodic Boundary Conditions. Both compounds form crystals which are densely packed do not provide voids accessible to solvent molecules. The configurations adopted 1 2 determined well defined T-shaped π-stacking non covalent interactions between phenyl groups...

For decades now, computational chemistry has allowed us to shorten experimental times meet the needs of humanity in finding solutions. In this regard, we tried exploit tools such as molecular modeling and scaffold hopping find possible inhibitors for enzyme Type II inosine monophosphate dehydrogenase (IMPDH). The mechanism interactions been studied, a replacement was used optimize structure N-(Benzoyloxy)benzamide (BOBA) its inhibition activity regard. A crystal morphology study then...

Abstract The nanocrystalline structure of thermally annealed P3HT ultrathin films was studied as a function the substrate properties using AFM, GIXRD, and static contact angle measurements which showed that an edge‐on is formed on both types substrate. Substrate‐induced ordering observed at interface with air only when film matches average lamellae thickness, ≈30 nm in present case, while, thickness higher than single lamella size, i.e., ≈60 nature does not affect lamellar film/air...

The effect of the bridging diamine upon aggregation properties a Zn^II Schiff-base complex is reported. X-ray crystal structure indicates presence an asymmetric dimer which preserved even in solution.

The nanostructure of thermally annealed thin films poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) blends on hydrophobic hydrophilic substrates was studied to unravel the relationship between substrate properties phase structure polymer in confined geometry. Indeed, nature employed found affect extent separation, PCBM aggregation state texture whole system. In particular, annealing below melting temperature yielded formation nanometric crystallites...

Abstract The intrachain conformation, molecular structure and interchain assembly of isotactic ( R )‐poly(2,2′‐dioxy‐1,1′‐binaphthyl)phosphazene (P‐DBNP) both in the bulk state (I ) cast film (II) were studied by dynamics (MD) simulations models, as implemented a bias potential for analysis radial distribution function (RDF) obtained from large‐angle X‐ray scattering (LAXS) data. microscopic order extension polymer changed I to II, qualitatively shown shapes their experimentally measured RDF...

Molecular Mechanics calculations embedded in dedicated software were used to predict crystal morphologies of two very similar quinoline derivatives: they only differ the presence a sulfur and selenium atom, respectively. The structures do not present any hydrogen bond, relevant interactions unit cell are some noncovalent T-shaped ones. They chosen as good candidates carry out performance comparison among different morphology prediction theories. Thus, results obtained by means...

In this paper, we investigated the hypothesis that pseudouridine isoxazolidinyl nucleoside analogues could act as potential inhibitors of 5'-monophosphate glycosidase. This purpose was pursued using molecular modeling and in silico ADME-Tox profiling. From these studies emerged derivative 1 can be effectively accommodated within active site enzyme with a ligand efficiency higher than natural substrate. context, poor nucleofugality N-protonated isoxazolidine prevents or slows down, first...

Second harmonic generation polarimetry from individual self-assembled peptide nanotubes is used to obtain the ratio of nonlinear coefficients.

The X-ray patterns of lithium (LiDC) and potassium (KDC) deoxycholate fibers, drawn from aqueous micellar solutions, have been interpreted by means a packing 8/1 helices formed trimers. Previously, these satisfactorily represented the structure sodium (NaDC) rubidium (RbDC) aggregates. Dielectric measurements show that trend average electric dipole moment μ NaDC monomer as function temperature concentration supports two-structure equilibrium. high values (32−58 D) can be explained remarkable...

Abstract The molecular structure of the 2,2′‐dioxybiphenyl spirocyclic tetrachlorocyclotriphosphazene [N 3 P Cl 4 (O 2 C 12 H 8 )] ( ) was determined by X‐ray crystallography. and conformation in crystal are compared discussed with respect to those its analogues trispiro dispiro derivatives, ] 1 ), respectively. Both R S stereoisomers present lattice as arranged pairs ··· held together through sandwich‐type π‐stacking interactions (C7−C12)/(C7−C12)′ phenyl rings groups. polymer‐like assembly...

Abstract The chiral cyclic triphosphazenes ( R )‐(–)‐[N 3 P (O 2 C 20 H 12 )(O 8 )Cl ] I ) and , )‐(–) [N )] II ), prepared by sequential substitution of P­ Cl 6 using )‐2,2′‐dihydroxy‐1,1′‐binaphthyl, 2,2′‐dihydroxy‐1,1′‐biphenyl Cs CO in acetone, have been investigated single‐crystal X‐ray diffraction, variable‐temperature NMR spectroscopy solution MM calculations under periodic boundary conditions the gas state. In both compounds only diastereomer corresponding to )‐biphenoxy...

Methoxycarbonyl-1-phenyl-2-cyclopropylmethyl based derivatives cis-(+)-1a [cis-(+)-MR200], cis-(-)-1a [cis-(-)-MR201], and trans-(±)-1a [trans-(±)-MR204], have been identified as new potent sigma (σ) receptor ligands. In the present paper, novel enantiomerically pure analogues were synthesized optimized for their σ affinity selectivity. Docking studies rationalized results obtained in radioligand binding assay. Absolute stereochemistry was unequivocally established by X-ray analysis of...

Previously, structural models, observed in fibers and crystals, were proposed for sodium deoxycholate (NaDC), glycodeoxycholate (NaGDC), taurodeoxycholate (NaTDC), taurocholate (NaTC) micellar aggregates, verified aqueous solutions by means of several techniques. Here we report the X-ray analysis glycocholate (NaGC) fibers, which indicates that NaGC aggregates could be formed dimers octamers as case NaTC. Moreover, present electrolytic conductance dielectric measurements on NaGDC, NaTC, to...

Abstract This work deals with the design and synthesis of α‐glucosidase inhibitors. In order to perform this task, a molecular docking study was carried out N ‐terminal catalytic subunit human maltase glucoamylase, which evidenced partially empty, hydrophobic part pocket. As consequence, we decided improve abilities known inhibitor MDL 73495 new ‐glycosyl‐derived analogues. The addition methyl group at C‐5′ ax , concomitant elimination equatorial hydroxy group, inversion configuration C‐4 in...